[(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate

C11H13F3N6O6S — CID 134500557

About [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate

[(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500557) has the molecular formula C11H13F3N6O6S and a molecular weight of 414.32 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
• PubChem CID: 134500557
• Molecular Formula: C11H13F3N6O6S
• Molecular Weight: 414.32 g/mol
• Exact Mass: 414.06
• IUPAC Name: [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
• SMILES: Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
• InChI: InChI=1S/C11H13F3N6O6S/c12-5-6(21)3(1-24-27(16,22)23)25-10(5)20-8-4(7(15)17-2-18-8)9(19-20)26-11(13)14/h2-3,5-6,10-11,21H,1H2,(H2,15,17,18)(H2,16,22,23)/t3-,5+,6-,10-/m1/s1
• InChIKey: MMXDILQQJLNYAP-PLWWYIFASA-N
• XLogP: -1.17
• TPSA: 177.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.32
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?

The IUPAC name of [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 134500557) is [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?

The canonical SMILES for [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F.

What is the InChIKey of [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?

The InChIKey is MMXDILQQJLNYAP-PLWWYIFASA-N. The full InChI is InChI=1S/C11H13F3N6O6S/c12-5-6(21)3(1-24-27(16,22)23)25-10(5)20-8-4(7(15)17-2-18-8)9(19-20)26-11(13)14/h2-3,5-6,10-11,21H,1H2,(H2,15,17,18)(H2,16,22,23)/t3-,5+,6-,10-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?

[(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 414.32 g/mol, XLogP of -1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).